Chap 03 Marlin 2002

CHAPTER 3 : MATHEMATICAL
MODELLING PRINCIPLES
When I complete this chapter, I want to be
able to do the following.
Formulate dynamic models based on
fundamental balances
Solve simple first-order linear dynamic
models
Determine how key aspects of dynamics
depend on process design and operation
Outline of the lesson.
Reasons why we need dynamic models
Six (6) - step modelling procedure
Many examples
- mixing tank
- CSTR
- draining tank
General conclusions about models
Workshop
CHAPTER 3 : MATHEMATICAL
MODELLING PRINCIPLES
WHY WE NEED DYNAMIC MODELS
Do the Bus and bicycle have different dynamics?
Which can make a U-turn in 1.5 meter?
Which responds better when it hits s bump?
Dynamic performance
depends more on the vehicle
than the driver!
Do the Bus and bicycle have different dynamics?
Which can make a U-turn in 1.5 meter?
Which responds better when it hits s bump?
Dynamic performance
depends more on the vehicle
than the driver!
The process dynamics
are more important
than the computer
control!
Feed material is delivered periodically, but the process
requires a continuous feed flow. How large should should
the tank volume be?
Time
Periodic Delivery flow
Continuous
Feed to process
Feed material is delivered periodically, but the process
requires a continuous feed flow. How large should should
the tank volume be?
Time
Periodic Delivery flow
Continuous
Feed to process
We must provide
process flexibility
for good
dynamic performance!
The cooling water pumps have failed. How long do we have
until the exothermic reactor runs away?
L
F
T
A
time
Temperature
Dangerous
The cooling water pumps have failed. How long do we have
until the exothermic reactor runs away?
L
F
T
A
time
Temperature
Dangerous
Process dynamics
are important
for safety!
WHY WE DEVELOP MATHEMATICAL MODELS?
T
A
Process
Input change,
e.g., step in
coolant flow rate
Effect on
output
variable
How far?
How fast
Shape
How does the
process
influence the
response?
WHY WE DEVELOP MATHEMATICAL MODELS?
T
A
Process
Input change,
e.g., step in
coolant flow rate
Effect on
output
variable
How far?
How fast
Shape
How does the
process
influence the
response?
Math models
help us answer
these questions!
SIX-STEP MODELLING PROCEDURE
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
We apply this procedure
to many physical systems
overall material balance
component material balance
energy balances
T
A
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
T
A
What decision?
What variable?
Location
Examples of variable selection
liquid level total mass in liquid
pressure total moles in vapor
temperature energy balance
concentration component mass
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
T
A
Sketch process
Collect data
State
assumptions
Define system
Key property
of a system?
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
T
A
Sketch process
Collect data
State
assumptions
Define system
Key property
of a system?
Variable(s) are the
same for any
location within
the system!
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
CONSERVATION BALANCES
Overall Material
{ } { } { } out mass in mass mass of on Accumulati =
Component Material
)
`
+
)
`
)
`
=
)
`
mass component
of generation

out mass
component
in mass
component
mass component
of on Accumulati
Energy*
{ } { }
s
out in
W - Q
KE PE H KE PE H
KE PE U
on Accumulati
+
+ + + + =
)
`
+ +
* Assumes that the system volume does not change
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
What type of equations do we use first?
Conservation balances for key variable
How many equations do we need?
Degrees of freedom = NV - NE = 0
What after conservation balances?
Constitutive
equations, e.g.,
Q = h A (T)
r
A
= k
0
e
-E/RT
Not
fundamental,
based on
empirical data
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
Our dynamic models will involve
differential (and algebraic) equations
because of the accumulation terms.
A A A
A
VkC C C F
dt
dC
V = ) (
0
With initial conditions
C
A
= 3.2 kg-mole/m
3
at t = 0
And some change to an input
variable, the forcing function, e.g.,
C
A0
= f(t) = 2.1 t (ramp function)
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
We will solve simple models analytically
to provide excellent relationship between
process and dynamic response, e.g.,
0 t for
) e ( K ) C ( ) t ( C ) t ( C
/ t
A
t
A A
f

=
+ = 1
0
0
Many results will have the same
form! We want to know how the
process influences K and , e.g.,
Vk F
V

kV F
F
K
+
=
+
=
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
We will solve complex models
numerically, e.g.,
2
0 A A A
A
VkC C C F
dt
dC
V = ) (
Using a difference approximation
for the derivative, we can derive the
Euler method.
1
2
0
1

+ =

n
A A A
A A
V
VkC C C F
t C C
n n
) (
) (
Other methods include Runge-Kutta
and Adams.
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
Check results for correctness
- sign and shape as expected
- obeys assumptions
- negligible numerical errors
Plot results
Evaluate sensitivity & accuracy
Compare with empirical data
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
Lets practice modelling until we are
ready for the Modelling Olympics!
Please remember that modelling is not
a spectator sport! You have to practice
(a lot)!
MODELLING EXAMPLE 1. MIXING TANK
Textbook Example 3.1: The mixing tank in the figure has
been operating for a long time with a feed concentration of
0.925 kg-mole/m
3
. The feed composition experiences a step
to 1.85 kg-mole/m
3
. All other variables are constant.
Determine the dynamic response.
(Well solve this in class.)
F
C
A0
V
C
A
Lets understand this response, because we will see it
over and over!
0 20 40 60 80 100 120
0.8
1
1.2
1.4
1.6
1.8
time
t
a
n
k

c
o
n
c
e
n
t
r
a
t
i
o
n
0 20 40 60 80 100 120
0.5
1
1.5
2
time
i
n
l
e
t

c
o
n
c
e
n
t
r
a
t
i
o
n
Maximum
slope at
t=0
Output changes immediately
Output is smooth, monotonic curve
At steady state
C
A
= K C
A0
63% of steady-state C
A
C
A0
Step in inlet variable
MODELLING EXAMPLE 2. CSTR
The isothermal, CSTR in the figure has been operating for
a long time with a feed concentration of 0.925 kg-mole/m
3
.
The feed composition experiences a step to 1.85 kg-
mole/m
3
. All other variables are constant. Determine the
dynamic response of C
A
. Same parameters as textbook
Example 3.2
A A
kC r
B A
=

F
C
A0
V
C
A
MODELLING EXAMPLE 2. CSTR
Annotate with key features similar to Example 1
0 50 100 150
0.4
0.6
0.8
1
time (min)
r
e
a
c
t
o
r

c
o
n
c
.

o
f

A

(
m
o
l
/
m
3
)
0 50 100 150
0.5
1
1.5
2
time (min)
i
n
l
e
t

c
o
n
c
.

o
f

A

(
m
o
l
/
m
3
)
Which is faster,
mixer or CSTR?
Always?
MODELLING EXAMPLE 2. TWO CSTRs
A A
kC r
B A
=

F
C
A0
V1
C
A1
V2
C
A2
Two isothermal CSTRs are initially at steady state and
experience a step change to the feed composition to the
first tank. Formulate the model for C
A2
. Be especially
careful when defining the system!
0 10 20 30 40 50 60
0.4
0.6
0.8
1
1.2
time
t
a
n
k

1

c
o
n
c
e
n
t
r
a
t
i
o
n
0 10 20 30 40 50 60
0.5
1
1.5
2
time
i
n
l
e
t

c
o
n
c
e
n
t
r
a
t
i
o
n
0 10 20 30 40 50 60
0.4
0.6
0.8
1
1.2
t
a
n
k

2

c
o
n
c
e
n
t
r
a
t
i
o
n
MODELLING EXAMPLE 3. TWO CSTRs
Annotate with key features similar to Example 1
1. Define Goals
2. Prepare
information
3. Formulate
the model
4. Determine
the solution
5. Analyze
Results
6. Validate the
model
We can solve only a few models
analytically - those that are linear
(except for a few exceptions).
We could solve numerically.
We want to gain the INSIGHT from
learning how K (s-s gain) and s
(time constants) depend on the
process design and operation.
Therefore, we linearize the models,
even though we will not achieve an
exact solution!
LINEARIZATION
Expand in Taylor Series and retain only constant and linear
terms. We have an approximation.
R x x
dx
F d
x x
dx
dF
x F x F
s
x
s
x
s
s
s
+ + + =
2
2
2
2
1
) (
!
) ( ) ( ) (
Remember that these terms are constant
because they are evaluated at x
s
This is the only variable
We define the deviation variable: x = (x - x
s
)
LINEARIZATION
exact
approximate
y =1.5 x
2
+ 3 about x = 1
We must evaluate the
approximation. It depends
on
non-linearity
distance of x from x
s
Because process control maintains variables near desired
values, the linearized analysis is often (but, not always)
valid.
MODELLING EXAMPLE 4. N-L CSTR
Textbook Example 3.5: The isothermal, CSTR in the figure
has been operating for a long time with a constant feed
concentration. The feed composition experiences a step.
All other variables are constant. Determine the dynamic
response of C
A
.
2
A A
kC r
B A
=

F
C
A0
V
C
A
Non-linear!
MODELLING EXAMPLE 4. N-L CSTR
We solve the linearized model analytically and the non-linear
numerically.
Deviation variables
do not change the
answer, just
translate the values
In this case, the
linearized
approximation is
close to the
exactnon-linear
solution.
MODELLING EXAMPLE 4. DRAINING TANK
The tank with a drain has a continuous flow in and out. It
has achieved initial steady state when a step decrease occurs
to the flow in. Determine the level as a function of time.
Solve the non-linear and linearized models.
MODELLING EXAMPLE 4. DRAINING TANK
Small flow change:
linearized
approximation is good
Large flow change:
linearized model is
poor the answer is
physically impossible!
(Why?)
DYNAMIC MODELLING
We learned first-order systems have the same output shape.
forcing or input the f(t) with ))] t ( f [ K Y
dt
dY
= +
Sample
response
to a step
input
0 20 40 60 80 100 120
0.8
1
1.2
1.4
1.6
1.8
time
t
a
n
k

c
o
n
c
e
n
t
r
a
t
i
o
n
0 20 40 60 80 100 120
0.5
1
1.5
2
time
i
n
l
e
t

c
o
n
c
e
n
t
r
a
t
i
o
n
Maximum
slope at
t=0
Output changes immediately
Output is smooth, monotonic curve
At steady state
= K
63% of steady-state
= Step in inlet variable
DYNAMIC MODELLING
The emphasis on analytical relationships is directed to
understanding the key parameters. In the examples, you
learned what affected the gain and time constant.
K: Steady-state Gain
sign
magnitude (dont forget
the units)
how depends on design
(e.g., V) and operation
(e.g., F)
:Time Constant
sign (positive is stable)
magnitude (dont forget
the units)
how depends on design
(e.g., V) and operation
(e.g., F)
DYNAMIC MODELLING: WORKSHOP 1
F
C
A0
V
C
A
For each of the three processes we modelled, determine how
the gain and time constant depend on V, F, T and C
A0
.
Mixing tank
linear CSTR
CSTR with
second order
reaction
L
Describe three different level sensors for measuring liquid
height in the draining tank. For each, determine whether the
measurement can be converted to an electronic signal and
transmitted to a computer for display and control.
Im getting tired of monitoring
the level. I wish this could
be automated.
F
C
A0
V
C
A
Model the dynamic response of component A (CA) for a
step change in the inlet flow rate with inlet concentration
constant. Consider two systems separately.
Mixing tank
CSTR with first order reaction
The parameters we use in mathematical models are never
known exactly. For several models solved in the textbook,
evaluate the effect of the solution of errors in parameters.
20% in reaction rate constant k
20% in heat transfer coefficient
5% in flow rate and tank volume
How would you consider errors in several parameters in the
same problem?
Check your responses by simulating using the MATLAB m-
files in the Software Laboratory.
Determine the equations that are solved for the Euler
numerical solution for the dynamic response of draining
tank problem. Also, give an estimate of a good initial value
for the integration time step, t, and explain your
recommendation.
CHAPTER 3 : MATH. MODELLING
Formulate dynamic models based on
fundamental balances
Solve simple first-order linear dynamic
models
Determine how key aspects of dynamics
depend on process design and operation
How are we doing?
Lots of improvement, but we need some more study!
Read the textbook
Review the notes, especially learning goals and workshop
Try out the self-study suggestions
Naturally, well have an assignment!
CHAPTER 3: LEARNING RESOURCES
SITE PC-EDUCATION WEB
- Instrumentation Notes
- Interactive Learning Module (Chapter 3)
- Tutorials (Chapter 3)
- M-files in the Software Laboratory (Chapter 3)
Read the sections on dynamic modelling in previous
textbooks
- Felder and Rousseau, Fogler, Incropera & Dewitt
Other textbooks with solved problems
- See the course outline and books on reserve in Thode
CHAPTER 3:
SUGGESTIONS FOR SELF-STUDY
1. Discuss why we require that the degrees of freedom for a
model must be zero. Are there exceptions?
2. Give examples of constitutive equations from prior
chemical engineering courses. For each, describe how we
determine the value for the parameter. How accurate is
the value?
3. Prepare one question of each type and share with your
study group: T/F, multiple choice, and modelling.
4. Using the MATLAB m-files in the Software Laboratory,
determine the effect of input step magnitude on linearized
model accuracy for the CSTR with second-order reaction.
5. For what combination of physical parameters will a first
order dynamic model predict the following?
an oscillatory response to a step input
an output that increases without limit
an output that changes very slowly
6. Prepare a fresh cup of hot coffee or tea. Measure the
temperature and record the temperature and time until
the temperature approaches ambient.
Plot the data.
Discuss the shape of the temperature plot.
Can you describe it by a response by a key parameter?
Derive a mathematical model and compare with your
experimental results
CHAPTER 3:
SUGGESTIONS FOR SELF-STUDY

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CHAPTER 3 : MATHEMATICAL

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